FMO DATABASE

FMODB ID: MNNNZ

Calculation Name: 4EW6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EW6

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KA75

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4412571.86385
FMO2-HF: Nuclear repulsion	4294324.755876
FMO2-HF: Total energy	-118247.107975
FMO2-MP2: Total energy	-118597.572149

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)

Summations of interaction energy for fragment #1(A:-4:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-17.544	-16.02	10.228	-5.385	-6.367	-0.037

Interaction energy analysis for fragmet #1(A:-4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.012

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-2	GLN	0	0.037	0.023	1.790	-19.565	-18.214	10.228	-5.362	-6.216	-0.037
4	A	-1	SER	0	-0.002	0.003	4.375	1.763	1.936	0.000	-0.023	-0.151	0.000
5	A	1	MET	0	0.026	0.013	6.919	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	2	SER	0	0.020	0.020	9.966	0.150	0.150	0.000	0.000	0.000	0.000
7	A	3	PRO	0	-0.048	-0.035	13.145	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	4	ILE	0	0.008	0.008	16.300	0.015	0.015	0.000	0.000	0.000	0.000
9	A	5	ASN	0	-0.049	-0.032	18.144	0.068	0.068	0.000	0.000	0.000	0.000
10	A	6	LEU	0	-0.031	-0.018	21.341	0.023	0.023	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.037	0.020	24.282	0.019	0.019	0.000	0.000	0.000	0.000
12	A	8	ILE	0	-0.039	-0.025	27.994	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	9	VAL	0	0.077	0.030	30.832	0.014	0.014	0.000	0.000	0.000	0.000
14	A	10	GLY	0	0.010	0.007	33.915	0.001	0.001	0.000	0.000	0.000	0.000
15	A	11	VAL	0	-0.011	-0.012	36.237	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	12	GLY	0	0.037	0.010	38.642	0.005	0.005	0.000	0.000	0.000	0.000
17	A	13	LYS	1	0.835	0.890	38.991	0.166	0.166	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.119	0.073	34.999	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	15	VAL	0	-0.005	0.008	33.933	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.960	0.969	34.219	0.169	0.169	0.000	0.000	0.000	0.000
21	A	17	ASP	-1	-0.821	-0.898	35.612	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	18	GLN	0	0.041	0.015	32.939	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	19	HIS	1	0.756	0.869	29.829	0.281	0.281	0.000	0.000	0.000	0.000
24	A	20	LEU	0	0.044	0.020	29.445	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	21	PRO	0	0.004	0.009	29.285	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	22	SER	0	0.007	-0.009	27.055	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	23	ILE	0	-0.045	-0.027	24.728	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	24	ALA	0	-0.036	-0.012	24.390	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	25	LYS	1	0.920	0.964	24.570	0.324	0.324	0.000	0.000	0.000	0.000
30	A	26	ASN	0	-0.005	-0.002	19.803	-0.105	-0.105	0.000	0.000	0.000	0.000
31	A	27	ALA	0	0.061	0.028	17.265	0.002	0.002	0.000	0.000	0.000	0.000
32	A	28	ASN	0	-0.058	-0.025	14.833	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	29	PHE	0	0.013	0.022	17.152	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	30	LYS	1	0.975	0.995	20.210	0.521	0.521	0.000	0.000	0.000	0.000
35	A	31	LEU	0	-0.035	-0.011	21.943	0.011	0.011	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.027	-0.018	23.558	0.013	0.013	0.000	0.000	0.000	0.000
37	A	33	ALA	0	0.039	0.027	26.568	0.024	0.024	0.000	0.000	0.000	0.000
38	A	34	THR	0	-0.034	-0.020	29.950	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	35	ALA	0	0.044	0.015	32.852	0.008	0.008	0.000	0.000	0.000	0.000
40	A	36	SER	0	-0.004	-0.016	35.501	0.003	0.003	0.000	0.000	0.000	0.000
41	A	37	ARG	1	0.943	0.983	38.846	0.156	0.156	0.000	0.000	0.000	0.000
42	A	38	HIS	0	-0.028	-0.026	41.353	0.008	0.008	0.000	0.000	0.000	0.000
43	A	39	GLY	0	-0.004	-0.001	40.667	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	THR	0	-0.007	0.001	37.285	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	41	VAL	0	0.013	0.005	32.212	0.003	0.003	0.000	0.000	0.000	0.000
46	A	42	GLU	-1	-0.916	-0.961	34.776	-0.199	-0.199	0.000	0.000	0.000	0.000
47	A	43	GLY	0	-0.016	-0.008	32.808	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	44	VAL	0	-0.059	-0.012	29.631	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	45	ASN	0	-0.034	-0.019	30.480	0.026	0.026	0.000	0.000	0.000	0.000
50	A	46	SER	0	-0.017	-0.012	32.728	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	47	TYR	0	-0.021	-0.035	32.099	0.016	0.016	0.000	0.000	0.000	0.000
52	A	48	THR	0	0.001	-0.014	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	49	THR	0	-0.062	-0.059	38.582	0.004	0.004	0.000	0.000	0.000	0.000
54	A	50	ILE	0	0.063	0.031	32.264	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	51	GLU	-1	-0.778	-0.883	33.974	-0.201	-0.201	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.015	0.016	35.169	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	53	MET	0	-0.042	-0.014	30.756	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	54	LEU	0	-0.079	-0.041	29.202	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	55	ASP	-1	-0.941	-0.953	30.433	-0.218	-0.218	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.056	-0.028	31.726	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	57	GLU	-1	-0.811	-0.861	27.871	-0.324	-0.324	0.000	0.000	0.000	0.000
62	A	58	PRO	0	0.012	0.000	26.031	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	59	SER	0	-0.048	-0.027	22.325	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	60	ILE	0	-0.018	0.002	21.999	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	61	ASP	-1	-0.794	-0.874	19.261	-0.679	-0.679	0.000	0.000	0.000	0.000
66	A	62	ALA	0	-0.027	-0.019	21.758	0.010	0.010	0.000	0.000	0.000	0.000
67	A	63	VAL	0	0.031	0.013	23.844	0.013	0.013	0.000	0.000	0.000	0.000
68	A	64	SER	0	-0.008	0.019	27.020	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	65	LEU	0	0.004	0.008	29.143	0.015	0.015	0.000	0.000	0.000	0.000
70	A	66	CYS	0	-0.027	-0.035	32.686	0.001	0.001	0.000	0.000	0.000	0.000
71	A	67	MET	0	-0.024	0.001	35.023	0.013	0.013	0.000	0.000	0.000	0.000
72	A	68	PRO	0	0.047	0.027	38.063	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	69	PRO	0	0.043	0.010	39.433	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	70	GLN	0	0.014	0.013	40.469	0.002	0.002	0.000	0.000	0.000	0.000
75	A	71	TYR	0	-0.032	-0.025	40.461	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.817	0.917	34.891	0.213	0.213	0.000	0.000	0.000	0.000
77	A	73	TYR	0	0.020	-0.011	36.764	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	74	GLU	-1	-0.820	-0.914	36.805	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	75	ALA	0	-0.052	-0.021	35.361	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	76	ALA	0	0.026	-0.007	32.662	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	77	TYR	0	0.030	0.011	32.253	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	78	LYS	1	0.805	0.894	33.185	0.177	0.177	0.000	0.000	0.000	0.000
83	A	79	ALA	0	0.021	0.013	29.310	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	80	LEU	0	0.017	0.013	27.656	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	81	VAL	0	-0.047	-0.014	28.797	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	82	ALA	0	-0.052	-0.021	28.776	0.001	0.001	0.000	0.000	0.000	0.000
87	A	83	GLY	0	0.012	0.012	25.577	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	84	LYS	1	0.784	0.889	23.868	0.357	0.357	0.000	0.000	0.000	0.000
89	A	85	HIS	0	0.103	0.055	19.032	0.054	0.054	0.000	0.000	0.000	0.000
90	A	86	VAL	0	-0.026	-0.028	24.103	0.012	0.012	0.000	0.000	0.000	0.000
91	A	87	PHE	0	-0.008	0.000	25.743	0.005	0.005	0.000	0.000	0.000	0.000
92	A	88	LEU	0	-0.015	-0.016	27.961	0.016	0.016	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.744	-0.824	31.578	-0.258	-0.258	0.000	0.000	0.000	0.000
94	A	90	LYS	1	0.825	0.937	33.953	0.179	0.179	0.000	0.000	0.000	0.000
95	A	91	PRO	0	-0.012	-0.021	36.181	0.006	0.006	0.000	0.000	0.000	0.000
96	A	92	PRO	0	0.041	0.009	33.850	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	93	GLY	0	0.018	0.001	35.715	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	94	ALA	0	-0.058	-0.022	38.741	0.003	0.003	0.000	0.000	0.000	0.000
99	A	95	THR	0	-0.031	-0.046	41.950	0.007	0.007	0.000	0.000	0.000	0.000
100	A	96	LEU	0	0.031	0.000	39.725	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	97	SER	0	0.012	-0.002	39.400	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.799	-0.856	39.077	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	99	VAL	0	0.008	-0.001	34.527	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	100	ALA	0	0.011	0.016	34.886	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	101	ASP	-1	-0.849	-0.907	35.345	-0.175	-0.175	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.029	-0.020	32.942	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	103	GLU	-1	-0.933	-0.974	30.388	-0.236	-0.236	0.000	0.000	0.000	0.000
108	A	104	ALA	0	-0.033	-0.011	30.402	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	105	LEU	0	-0.035	-0.022	30.978	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	106	ALA	0	0.012	0.004	27.295	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	107	ASN	0	0.001	-0.004	26.420	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	108	LYS	1	0.883	0.953	26.488	0.181	0.181	0.000	0.000	0.000	0.000
113	A	109	GLN	0	-0.017	-0.013	26.757	0.001	0.001	0.000	0.000	0.000	0.000
114	A	110	GLY	0	-0.038	0.001	22.835	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.039	-0.003	21.835	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	112	SER	0	-0.003	-0.026	20.945	0.010	0.010	0.000	0.000	0.000	0.000
117	A	113	LEU	0	-0.011	-0.004	23.288	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.012	-0.021	25.416	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	115	ALA	0	0.002	0.010	27.432	0.010	0.010	0.000	0.000	0.000	0.000
120	A	116	SER	0	-0.058	-0.033	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	117	TRP	0	0.055	-0.011	30.687	0.026	0.026	0.000	0.000	0.000	0.000
122	A	118	HIS	0	-0.026	-0.031	32.030	0.002	0.002	0.000	0.000	0.000	0.000
123	A	119	SER	0	0.078	0.048	32.864	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	120	ARG	1	0.773	0.892	30.796	0.236	0.236	0.000	0.000	0.000	0.000
125	A	121	TYR	0	-0.034	-0.047	26.137	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	122	ALA	0	0.006	0.024	30.029	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	123	PRO	0	-0.028	-0.017	30.140	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	124	ALA	0	0.002	0.014	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	125	VAL	0	-0.017	-0.001	31.353	0.012	0.012	0.000	0.000	0.000	0.000
130	A	126	GLU	-1	-0.740	-0.882	26.556	-0.237	-0.237	0.000	0.000	0.000	0.000
131	A	127	ALA	0	-0.019	0.011	29.563	0.009	0.009	0.000	0.000	0.000	0.000
132	A	128	ALA	0	0.028	0.008	31.155	0.014	0.014	0.000	0.000	0.000	0.000
133	A	129	LYS	1	0.828	0.912	27.573	0.239	0.239	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.029	-0.017	29.083	0.009	0.009	0.000	0.000	0.000	0.000
135	A	131	PHE	0	0.023	0.003	31.100	0.012	0.012	0.000	0.000	0.000	0.000
136	A	132	LEU	0	-0.013	-0.018	34.430	0.010	0.010	0.000	0.000	0.000	0.000
137	A	133	ALA	0	-0.021	0.011	32.534	0.007	0.007	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.076	-0.019	33.621	0.008	0.008	0.000	0.000	0.000	0.000
139	A	135	THR	0	0.015	-0.016	35.475	0.004	0.004	0.000	0.000	0.000	0.000
140	A	136	THR	0	-0.053	-0.011	39.192	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	137	ILE	0	0.025	-0.008	39.281	0.001	0.001	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.917	0.960	43.606	0.059	0.059	0.000	0.000	0.000	0.000
143	A	139	SER	0	0.023	0.010	46.782	0.002	0.002	0.000	0.000	0.000	0.000
144	A	140	VAL	0	-0.002	0.001	43.166	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	141	HIS	0	-0.035	-0.011	46.058	0.002	0.002	0.000	0.000	0.000	0.000
146	A	142	VAL	0	-0.024	-0.017	44.033	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	143	ILE	0	-0.025	-0.019	46.272	0.003	0.003	0.000	0.000	0.000	0.000
148	A	144	TRP	0	0.046	0.016	40.170	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	145	LYS	1	0.790	0.889	47.399	0.087	0.087	0.000	0.000	0.000	0.000
150	A	146	GLU	-1	-0.812	-0.895	46.737	-0.130	-0.130	0.000	0.000	0.000	0.000
151	A	147	ASP	-1	-0.796	-0.908	50.496	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	148	VAL	0	-0.011	-0.004	51.650	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	149	ARG	1	0.870	0.938	52.003	0.081	0.081	0.000	0.000	0.000	0.000
154	A	150	HIS	0	-0.022	0.009	48.843	0.001	0.001	0.000	0.000	0.000	0.000
155	A	151	TRP	0	0.008	0.008	46.107	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	152	HIS	1	0.817	0.899	45.731	0.128	0.128	0.000	0.000	0.000	0.000
157	A	153	PRO	0	0.028	0.023	50.070	0.004	0.004	0.000	0.000	0.000	0.000
158	A	154	ASN	0	-0.056	-0.051	52.679	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	155	GLN	0	-0.001	0.024	47.816	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.842	-0.928	52.311	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	157	TRP	0	-0.035	-0.020	44.625	0.001	0.001	0.000	0.000	0.000	0.000
162	A	158	ILE	0	-0.027	-0.010	47.854	0.000	0.000	0.000	0.000	0.000	0.000
163	A	159	TRP	0	-0.008	-0.021	50.000	0.002	0.002	0.000	0.000	0.000	0.000
164	A	160	GLN	0	0.019	0.024	48.633	0.003	0.003	0.000	0.000	0.000	0.000
165	A	161	ALA	0	0.063	0.027	51.906	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	162	GLY	0	-0.004	-0.010	48.673	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	163	GLY	0	-0.045	-0.015	47.001	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	164	LEU	0	-0.032	-0.023	43.545	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.086	0.051	48.053	0.003	0.003	0.000	0.000	0.000	0.000
170	A	166	VAL	0	0.016	0.007	48.615	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	167	PHE	0	-0.024	-0.027	45.863	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	168	ASP	-1	-0.883	-0.935	43.348	-0.160	-0.160	0.000	0.000	0.000	0.000
173	A	169	PRO	0	0.001	0.021	42.949	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	170	GLY	0	0.028	0.012	43.236	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	171	ILE	0	-0.017	-0.011	39.561	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	172	ASN	0	-0.030	-0.028	38.379	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	173	ALA	0	0.060	0.054	38.890	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	174	LEU	0	-0.015	-0.009	40.299	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	175	SER	0	-0.084	-0.054	35.562	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	176	ILE	0	0.039	0.022	35.539	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.028	0.006	36.418	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	178	THR	0	-0.036	-0.031	35.444	0.005	0.005	0.000	0.000	0.000	0.000
183	A	179	HIS	0	-0.071	-0.042	28.976	0.003	0.003	0.000	0.000	0.000	0.000
184	A	180	ILE	0	-0.052	-0.015	33.515	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	LEU	0	-0.015	-0.013	35.506	0.007	0.007	0.000	0.000	0.000	0.000
186	A	182	PRO	0	0.029	0.018	35.776	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.822	0.898	36.430	0.081	0.081	0.000	0.000	0.000	0.000
188	A	184	PRO	0	-0.018	0.000	38.001	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	185	VAL	0	0.030	0.009	40.004	0.007	0.007	0.000	0.000	0.000	0.000
190	A	186	PHE	0	-0.022	-0.023	43.186	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	187	ILE	0	0.015	0.018	45.861	0.004	0.004	0.000	0.000	0.000	0.000
192	A	188	THR	0	-0.065	-0.022	48.813	0.004	0.004	0.000	0.000	0.000	0.000
193	A	189	GLY	0	0.010	-0.010	52.101	0.004	0.004	0.000	0.000	0.000	0.000
194	A	190	ALA	0	0.049	0.028	52.140	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	191	VAL	0	-0.072	-0.026	54.196	0.004	0.004	0.000	0.000	0.000	0.000
196	A	192	LEU	0	0.032	0.012	52.001	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	193	GLU	-1	-0.798	-0.905	55.831	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	194	PHE	0	0.063	0.037	54.648	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	195	PRO	0	0.010	-0.006	57.685	0.003	0.003	0.000	0.000	0.000	0.000
200	A	196	GLU	-1	-0.965	-0.982	60.735	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.011	0.018	60.672	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	198	ARG	1	0.846	0.896	56.650	0.088	0.088	0.000	0.000	0.000	0.000
203	A	199	ASP	-1	-0.895	-0.953	55.598	-0.086	-0.086	0.000	0.000	0.000	0.000
204	A	200	ALA	0	-0.045	-0.027	51.936	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	201	PRO	0	-0.032	-0.004	51.814	0.003	0.003	0.000	0.000	0.000	0.000
206	A	202	ILE	0	0.020	-0.010	53.103	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	203	ALA	0	0.008	-0.012	53.491	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	204	ALA	0	-0.020	-0.005	51.226	0.001	0.001	0.000	0.000	0.000	0.000
209	A	205	ASP	-1	-0.826	-0.877	52.929	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	206	ILE	0	-0.026	-0.024	48.528	0.001	0.001	0.000	0.000	0.000	0.000
211	A	207	HIS	0	-0.001	-0.004	50.891	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	208	PHE	0	-0.001	-0.021	45.081	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.921	0.964	47.945	0.074	0.074	0.000	0.000	0.000	0.000
214	A	210	ASP	-1	-0.774	-0.884	43.320	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	211	ALA	0	-0.038	-0.032	44.398	0.004	0.004	0.000	0.000	0.000	0.000
216	A	212	ASP	-1	-0.876	-0.908	43.745	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.046	-0.020	46.941	0.004	0.004	0.000	0.000	0.000	0.000
218	A	214	LEU	0	-0.013	0.003	43.277	0.002	0.002	0.000	0.000	0.000	0.000
219	A	215	PRO	0	-0.052	-0.019	47.332	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	216	VAL	0	0.009	-0.008	44.687	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	217	HIS	0	-0.049	-0.034	47.780	0.001	0.001	0.000	0.000	0.000	0.000
222	A	218	ALA	0	0.013	0.000	47.315	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.801	-0.869	49.127	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	220	PHE	0	-0.026	-0.023	45.540	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	221	ASP	-1	-0.821	-0.911	50.612	-0.082	-0.082	0.000	0.000	0.000	0.000
226	A	222	TRP	0	-0.019	-0.015	48.127	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	223	ARG	1	0.818	0.865	53.340	0.082	0.082	0.000	0.000	0.000	0.000
228	A	224	GLN	0	-0.029	-0.005	52.402	0.006	0.006	0.000	0.000	0.000	0.000
229	A	225	THR	0	-0.003	-0.007	53.791	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	226	GLY	0	-0.012	0.012	55.782	0.000	0.000	0.000	0.000	0.000	0.000
231	A	227	LYS	1	0.855	0.914	47.792	0.094	0.094	0.000	0.000	0.000	0.000
232	A	228	GLN	0	0.048	0.016	48.165	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	229	SER	0	-0.021	-0.033	47.469	0.002	0.002	0.000	0.000	0.000	0.000
234	A	230	TRP	0	-0.018	0.006	42.983	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.838	-0.922	42.695	-0.114	-0.114	0.000	0.000	0.000	0.000
236	A	232	ILE	0	-0.009	0.005	39.880	0.001	0.001	0.000	0.000	0.000	0.000
237	A	233	VAL	0	0.017	0.015	42.404	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	234	ALA	0	0.029	0.014	41.960	0.001	0.001	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.814	-0.880	44.041	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	236	THR	0	0.023	0.003	41.134	0.001	0.001	0.000	0.000	0.000	0.000
241	A	237	ALA	0	-0.081	-0.055	43.985	0.004	0.004	0.000	0.000	0.000	0.000
242	A	238	ALA	0	-0.001	0.022	40.736	0.004	0.004	0.000	0.000	0.000	0.000
243	A	239	GLY	0	-0.018	-0.032	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	240	GLN	0	-0.085	-0.040	43.606	0.001	0.001	0.000	0.000	0.000	0.000
245	A	241	MET	0	-0.040	0.013	38.067	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	242	VAL	0	0.033	0.017	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	243	LEU	0	0.006	0.009	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	244	SER	0	0.019	0.004	39.901	0.002	0.002	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.879	-0.937	39.543	-0.132	-0.132	0.000	0.000	0.000	0.000
250	A	246	GLY	0	0.034	0.015	39.177	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	247	GLY	0	0.003	-0.006	36.175	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	248	ALA	0	-0.016	-0.005	34.950	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	249	LYS	1	0.859	0.911	35.238	0.128	0.128	0.000	0.000	0.000	0.000
254	A	250	LEU	0	0.060	0.023	34.301	0.003	0.003	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.028	-0.019	37.635	0.003	0.003	0.000	0.000	0.000	0.000
256	A	252	ILE	0	0.016	0.011	35.923	0.002	0.002	0.000	0.000	0.000	0.000
257	A	253	ASP	-1	-0.767	-0.865	40.449	-0.057	-0.057	0.000	0.000	0.000	0.000
258	A	254	GLY	0	0.014	0.000	43.238	0.001	0.001	0.000	0.000	0.000	0.000
259	A	255	ARG	1	0.732	0.852	39.676	0.060	0.060	0.000	0.000	0.000	0.000
260	A	256	LEU	0	0.006	-0.014	39.156	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	257	THR	0	-0.008	0.028	34.257	0.002	0.002	0.000	0.000	0.000	0.000
262	A	258	PHE	0	-0.087	-0.075	32.102	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	259	ALA	0	0.017	0.023	30.916	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	260	GLU	-1	-0.934	-0.954	26.670	-0.246	-0.246	0.000	0.000	0.000	0.000
265	A	261	PRO	0	-0.038	-0.015	29.215	0.008	0.008	0.000	0.000	0.000	0.000
266	A	262	GLU	-1	-0.869	-0.940	30.501	-0.257	-0.257	0.000	0.000	0.000	0.000
267	A	263	GLN	0	0.034	0.014	26.784	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	264	GLU	-1	-0.770	-0.876	28.361	-0.252	-0.252	0.000	0.000	0.000	0.000
269	A	265	TYR	0	-0.022	-0.049	29.030	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	266	PRO	0	-0.013	-0.009	25.916	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	267	SER	0	-0.003	-0.016	24.526	-0.058	-0.058	0.000	0.000	0.000	0.000
272	A	268	LEU	0	-0.030	0.014	24.536	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	269	TYR	0	0.024	0.001	23.323	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	270	ARG	1	0.867	0.944	20.427	0.405	0.405	0.000	0.000	0.000	0.000
275	A	271	ARG	1	0.828	0.901	20.029	0.382	0.382	0.000	0.000	0.000	0.000
276	A	272	PHE	0	0.002	0.000	21.119	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	273	ALA	0	-0.002	-0.015	17.179	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	274	GLU	-1	-0.898	-0.937	16.605	-0.678	-0.678	0.000	0.000	0.000	0.000
279	A	275	ILE	0	-0.021	-0.018	16.895	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	276	ILE	0	0.015	0.030	16.604	0.008	0.008	0.000	0.000	0.000	0.000
281	A	277	LYS	1	0.857	0.926	8.145	2.162	2.162	0.000	0.000	0.000	0.000
282	A	278	ALA	0	-0.045	-0.024	13.731	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	279	GLY	0	0.007	0.012	15.863	0.064	0.064	0.000	0.000	0.000	0.000
284	A	280	LYS	1	0.856	0.931	17.973	0.537	0.537	0.000	0.000	0.000	0.000
285	A	281	SER	0	0.092	0.050	21.240	-0.033	-0.033	0.000	0.000	0.000	0.000
286	A	282	ASP	-1	-0.900	-0.927	24.534	-0.340	-0.340	0.000	0.000	0.000	0.000
287	A	283	VAL	0	0.041	0.009	26.446	0.000	0.000	0.000	0.000	0.000	0.000
288	A	284	ASP	-1	-0.723	-0.833	30.133	-0.187	-0.187	0.000	0.000	0.000	0.000
289	A	285	VAL	0	0.025	-0.004	32.353	0.002	0.002	0.000	0.000	0.000	0.000
290	A	286	ALA	0	-0.024	-0.009	35.711	0.012	0.012	0.000	0.000	0.000	0.000
291	A	287	PRO	0	0.003	0.005	36.126	0.010	0.010	0.000	0.000	0.000	0.000
292	A	288	LEU	0	0.059	0.014	38.681	0.006	0.006	0.000	0.000	0.000	0.000
293	A	289	ARG	1	0.927	0.961	37.105	0.155	0.155	0.000	0.000	0.000	0.000
294	A	290	HIS	0	0.019	0.023	40.454	0.011	0.011	0.000	0.000	0.000	0.000
295	A	291	VAL	0	-0.004	-0.002	43.197	0.007	0.007	0.000	0.000	0.000	0.000
296	A	292	ALA	0	-0.012	-0.011	44.519	0.006	0.006	0.000	0.000	0.000	0.000
297	A	293	ASP	-1	-0.862	-0.939	45.204	-0.107	-0.107	0.000	0.000	0.000	0.000
298	A	294	ALA	0	-0.005	-0.006	47.694	0.006	0.006	0.000	0.000	0.000	0.000
299	A	295	PHE	0	-0.082	-0.050	48.217	0.005	0.005	0.000	0.000	0.000	0.000
300	A	296	MET	0	-0.069	-0.014	48.384	0.004	0.004	0.000	0.000	0.000	0.000
301	A	297	LEU	0	-0.030	-0.022	50.789	0.004	0.004	0.000	0.000	0.000	0.000
302	A	298	GLY	0	-0.011	0.021	53.670	0.003	0.003	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.903	0.948	55.073	0.069	0.069	0.000	0.000	0.000	0.000
304	A	300	ARG	1	0.899	0.946	57.164	0.080	0.080	0.000	0.000	0.000	0.000
305	A	301	LYS	1	0.884	0.955	59.308	0.069	0.069	0.000	0.000	0.000	0.000
306	A	302	PHE	0	-0.010	-0.011	60.661	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	303	VAL	0	-0.077	-0.033	60.495	0.003	0.003	0.000	0.000	0.000	0.000
308	A	304	GLU	-1	-0.896	-0.946	62.816	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	305	ALA	0	0.049	0.051	63.348	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	306	PHE	0	0.041	0.009	56.462	0.000	0.000	0.000	0.000	0.000	0.000
311	A	307	HIS	0	0.034	0.030	60.214	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)